GENERAL INFO

Title: /47 47_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474950
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14BIN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -859.209117914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0053 7.1839 -1.6151 7.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7745 -104.7979 -104.3467 11.7017 6.9639 -0.8844

JOB |

Energies

Energy Value Units
SCF Done: -859.209117914 Eh
Zero-point correction 0.237630 Eh
Thermal correction to Energy 0.252237 Eh
Thermal correction to Enthalpy 0.253181 Eh
Thermal correction to Gibbs Free Energy 0.193416 Eh
Sum of electronic and zero-point Energies -858.971488 Eh
Sum of electronic and thermal Energies -858.956881 Eh
Sum of electronic and thermal Enthalpies -858.955937 Eh
Sum of electronic and thermal Free Energies -859.015702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0053 7.1839 -1.6151 7.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7746 -104.7979 -104.3467 11.7017 6.9639 -0.8844

JOB |

Energies

Energy Value Units
SCF Done: -859.813121345 Eh

Energy Value Units
HF -859.8131213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8213 7.1053 -1.4549 7.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5704 -105.7467 -105.1788 11.9673 6.9370 -0.9251

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